GMTKN30 IDISP

References

GMTKN30: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn30

L. Goerigk, and S. Grimme in Phys. J. Chem. Theory Comput., 2011: https://doi.org/10.1021/ct100466k

Molecules

octane2 pc22 undecan1 h2 undecan2 pxylene ant F22f F14l F22l octane1 F14f antdimer

Reactions

1: 2ant -> antdimer, energy = -0.01434241296

2: pc22 + 2h2 -> 2pxylene, energy = -0.09322568424

3: octane2 -> octane1, energy = -0.003027842736

4: undecan2 -> undecan1, energy = 0.013067531807999999

5: F14f -> F14l, energy = -0.004940164464

6: F22f -> F22l, energy = 0.000637440576